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ENAMINE-ZINC00405889

MMsINC code: MMs01230002

Type: Neutral
Formula: C16H18FNO2S
SMILES:   S(=O)(=O)(NCc1ccc(F)cc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H18FNO2S/c1-11-8-12(2)16(13(3)9-11)21(19,20)18-10-14-4-6-15(17)7-5-14/h4-9,18H,10H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.389 g/mol  logS: -4.0806  SlogP: 3.49586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163291  Sterimol/B1: 2.48198  Sterimol/B2: 4.63039  Sterimol/B3: 4.71461
  Sterimol/B4: 6.56675  Sterimol/L: 15.4446 
 
 Surface and Volume Properties
  Accessible surface: 524.479  Positive charged surface: 280.815  Negative charged surface: 243.663  Volume: 282.625
  Hydrophobic surface: 458.66  Hydrophilic surface: 65.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.